cis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide

C28H33F3N6O2S — CID 87824509

IUPACcis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide
SMILESN#CC(NC(=O)[C@@H]1CCCC[C@@H]1N(C(=O)C(F)(F)F)c1ccc(-c2csc(NC3CCNCC3)n2)cc1)C1CC1
InChIInChI=1S/C28H33F3N6O2S/c29-28(30,31)26(39)37(24-4-2-1-3-21(24)25(38)35-22(15-32)17-5-6-17)20-9-7-18(8-10-20)23-16-40-27(36-23)34-19-11-13-33-14-12-19/h7-10,16-17,19,21-22,24,33H,1-6,11-14H2,(H,34,36)(H,35,38)/t21-,22?,24+/m1/s1
InChIKeyDQLGCTLQJYBIPC-FTPWCCPUSA-N
MW574.67 g/mol
LogP4.85
Rot. Bonds8

About cis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide

cis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide (PubChem CID 87824509) has the molecular formula C28H33F3N6O2S and a molecular weight of 574.67 g/mol. Its IUPAC name is cis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide
PubChem CID87824509
Molecular FormulaC28H33F3N6O2S
Molecular Weight574.67 g/mol
Exact Mass574.23
IUPAC Namecis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide
SMILESN#CC(NC(=O)[C@@H]1CCCC[C@@H]1N(C(=O)C(F)(F)F)c1ccc(-c2csc(NC3CCNCC3)n2)cc1)C1CC1
InChIInChI=1S/C28H33F3N6O2S/c29-28(30,31)26(39)37(24-4-2-1-3-21(24)25(38)35-22(15-32)17-5-6-17)20-9-7-18(8-10-20)23-16-40-27(36-23)34-19-11-13-33-14-12-19/h7-10,16-17,19,21-22,24,33H,1-6,11-14H2,(H,34,36)(H,35,38)/t21-,22?,24+/m1/s1
InChIKeyDQLGCTLQJYBIPC-FTPWCCPUSA-N
XLogP4.85
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide (CID 87824509) is cis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide is N#CC(NC(=O)[C@@H]1CCCC[C@@H]1N(C(=O)C(F)(F)F)c1ccc(-c2csc(NC3CCNCC3)n2)cc1)C1CC1.
What is the InChIKey of cis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide?
The InChIKey is DQLGCTLQJYBIPC-FTPWCCPUSA-N. The full InChI is InChI=1S/C28H33F3N6O2S/c29-28(30,31)26(39)37(24-4-2-1-3-21(24)25(38)35-22(15-32)17-5-6-17)20-9-7-18(8-10-20)23-16-40-27(36-23)34-19-11-13-33-14-12-19/h7-10,16-17,19,21-22,24,33H,1-6,11-14H2,(H,34,36)(H,35,38)/t21-,22?,24+/m1/s1.
What are the key properties of cis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide?
cis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide has a molecular weight of 574.67 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[cyano(cyclopropyl)methyl]-2-[4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]cyclohexane-1-carboxamide is sourced from PubChem (CID 87824509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).